GENERAL INFO

Title: 000011321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -664.874165754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3035 -2.8379 0.0979 3.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3701 -96.8309 -79.7529 -2.0572 0.5672 -0.2455

JOB |

Energies

Energy Value Units
SCF Done: -664.874164201 Eh
Zero-point correction 0.148971 Eh
Thermal correction to Energy 0.160473 Eh
Thermal correction to Enthalpy 0.161417 Eh
Thermal correction to Gibbs Free Energy 0.111198 Eh
Sum of electronic and zero-point Energies -664.725193 Eh
Sum of electronic and thermal Energies -664.713692 Eh
Sum of electronic and thermal Enthalpies -664.712748 Eh
Sum of electronic and thermal Free Energies -664.762966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2966 -2.8453 0.0109 3.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0350 -96.9629 -79.7708 -2.3108 -0.0061 -0.0432

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